USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 SER OG : rot -67:sc= 0.198 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.173 X(o=0.37,f=0) USER MOD Set 2.1: A 18 LYS NZ :NH3+ -157:sc= 1.18 (180deg=-0.126) USER MOD Set 2.2: A 22 HIS : no HD1:sc= -0.961! K(o=0.22!,f=-2.9) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0154 (180deg=-0.18) USER MOD Single : A 7 HIS : no HE2:sc= -0.608 K(o=-0.61,f=-1.8) USER MOD Single : A 8 SER OG : rot -60:sc= -0.0277 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.0522 (180deg=-0.351) USER MOD Single : A 10 SER OG : rot -143:sc= 1.08 USER MOD Single : A 12 ASN : amide:sc= -1.23 X(o=-1.2,f=-1.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.942 K(o=-0.94,f=0.085) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.122 K(o=0.12,f=-5.7!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.119 (180deg=-0.555) USER MOD Single : A 32 TYR OH : rot 112:sc= 0.0421 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 100:sc= -1.2 USER MOD Single : A 45 HIS : no HD1:sc= -0.69 K(o=-0.69,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -11.849 -9.483 3.159 1.00 0.00 N ATOM 12 CA LYS A 2 -10.583 -10.152 3.181 1.00 0.00 C ATOM 13 C LYS A 2 -9.508 -9.187 2.734 1.00 0.00 C ATOM 14 O LYS A 2 -9.531 -8.726 1.587 1.00 0.00 O ATOM 15 CB LYS A 2 -10.613 -11.373 2.252 1.00 0.00 C ATOM 16 CG LYS A 2 -9.330 -12.182 2.260 1.00 0.00 C ATOM 17 CD LYS A 2 -9.391 -13.351 1.302 1.00 0.00 C ATOM 18 CE LYS A 2 -8.113 -14.159 1.372 1.00 0.00 C ATOM 19 NZ LYS A 2 -8.098 -15.277 0.416 1.00 0.00 N ATOM 0 HA LYS A 2 -10.370 -10.494 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.441 -12.019 2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.814 -11.038 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.493 -11.537 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.139 -12.549 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.243 -13.985 1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.544 -12.989 0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.263 -13.506 1.175 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.988 -14.548 2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.202 -15.798 0.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.892 -15.917 0.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.189 -14.907 -0.552 1.00 0.00 H new ATOM 33 N HIS A 3 -8.600 -8.863 3.631 1.00 0.00 N ATOM 34 CA HIS A 3 -7.513 -7.955 3.314 1.00 0.00 C ATOM 35 C HIS A 3 -6.510 -8.650 2.409 1.00 0.00 C ATOM 36 O HIS A 3 -6.070 -9.770 2.694 1.00 0.00 O ATOM 37 CB HIS A 3 -6.825 -7.397 4.596 1.00 0.00 C ATOM 38 CG HIS A 3 -6.160 -8.422 5.498 1.00 0.00 C ATOM 39 ND1 HIS A 3 -6.808 -9.117 6.494 1.00 0.00 N ATOM 40 CD2 HIS A 3 -4.873 -8.851 5.533 1.00 0.00 C ATOM 41 CE1 HIS A 3 -5.925 -9.925 7.084 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.733 -9.803 6.538 1.00 0.00 N ATOM 0 H HIS A 3 -8.592 -9.215 4.588 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.930 -7.097 2.787 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.073 -6.668 4.292 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -7.572 -6.860 5.180 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.082 -8.507 4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.157 -10.591 7.902 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.883 -10.303 6.798 1.00 0.00 H new ATOM 50 N CYS A 4 -6.187 -8.028 1.324 1.00 0.00 N ATOM 51 CA CYS A 4 -5.268 -8.591 0.376 1.00 0.00 C ATOM 52 C CYS A 4 -4.170 -7.593 0.039 1.00 0.00 C ATOM 53 O CYS A 4 -4.447 -6.516 -0.501 1.00 0.00 O ATOM 54 CB CYS A 4 -6.031 -9.003 -0.881 1.00 0.00 C ATOM 55 SG CYS A 4 -7.372 -10.200 -0.574 1.00 0.00 S ATOM 0 H CYS A 4 -6.551 -7.111 1.064 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.795 -9.472 0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.452 -8.112 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.329 -9.434 -1.595 1.00 0.00 H new ATOM 60 N GLY A 5 -2.939 -7.936 0.380 1.00 0.00 N ATOM 61 CA GLY A 5 -1.815 -7.072 0.114 1.00 0.00 C ATOM 62 C GLY A 5 -1.280 -7.295 -1.273 1.00 0.00 C ATOM 63 O GLY A 5 -0.695 -8.344 -1.561 1.00 0.00 O ATOM 0 H GLY A 5 -2.698 -8.812 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.117 -6.031 0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.028 -7.257 0.845 1.00 0.00 H new ATOM 67 N LYS A 6 -1.489 -6.332 -2.127 1.00 0.00 N ATOM 68 CA LYS A 6 -1.069 -6.420 -3.505 1.00 0.00 C ATOM 69 C LYS A 6 0.419 -6.092 -3.599 1.00 0.00 C ATOM 70 O LYS A 6 0.949 -5.339 -2.759 1.00 0.00 O ATOM 71 CB LYS A 6 -1.874 -5.425 -4.334 1.00 0.00 C ATOM 72 CG LYS A 6 -1.769 -5.595 -5.838 1.00 0.00 C ATOM 73 CD LYS A 6 -2.466 -4.451 -6.548 1.00 0.00 C ATOM 74 CE LYS A 6 -2.576 -4.690 -8.037 1.00 0.00 C ATOM 75 NZ LYS A 6 -3.492 -5.804 -8.360 1.00 0.00 N ATOM 0 H LYS A 6 -1.958 -5.458 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.238 -7.428 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.923 -5.505 -4.049 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.550 -4.417 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.721 -5.631 -6.134 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.217 -6.543 -6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.463 -4.317 -6.128 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.918 -3.526 -6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.928 -3.780 -8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.587 -4.906 -8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.708 -5.792 -9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.040 -6.708 -8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.373 -5.697 -7.818 1.00 0.00 H new ATOM 89 N HIS A 7 1.085 -6.667 -4.592 1.00 0.00 N ATOM 90 CA HIS A 7 2.478 -6.446 -4.829 1.00 0.00 C ATOM 91 C HIS A 7 2.752 -4.973 -5.152 1.00 0.00 C ATOM 92 O HIS A 7 1.892 -4.252 -5.700 1.00 0.00 O ATOM 93 CB HIS A 7 2.994 -7.377 -5.947 1.00 0.00 C ATOM 94 CG HIS A 7 2.454 -7.104 -7.334 1.00 0.00 C ATOM 95 ND1 HIS A 7 1.355 -7.731 -7.881 1.00 0.00 N ATOM 96 CD2 HIS A 7 2.907 -6.261 -8.289 1.00 0.00 C ATOM 97 CE1 HIS A 7 1.181 -7.265 -9.114 1.00 0.00 C ATOM 98 NE2 HIS A 7 2.098 -6.365 -9.414 1.00 0.00 N ATOM 0 H HIS A 7 0.652 -7.308 -5.257 1.00 0.00 H new ATOM 0 HA HIS A 7 3.024 -6.687 -3.917 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.081 -7.305 -5.980 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.750 -8.405 -5.679 1.00 0.00 H new ATOM 0 HD1 HIS A 7 0.775 -8.432 -7.419 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.763 -5.609 -8.193 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.393 -7.581 -9.782 1.00 0.00 H new ATOM 106 N SER A 8 3.934 -4.552 -4.851 1.00 0.00 N ATOM 107 CA SER A 8 4.324 -3.188 -4.971 1.00 0.00 C ATOM 108 C SER A 8 4.686 -2.803 -6.418 1.00 0.00 C ATOM 109 O SER A 8 5.861 -2.661 -6.760 1.00 0.00 O ATOM 110 CB SER A 8 5.504 -2.943 -4.040 1.00 0.00 C ATOM 111 OG SER A 8 5.255 -3.537 -2.769 1.00 0.00 O ATOM 0 H SER A 8 4.674 -5.163 -4.506 1.00 0.00 H new ATOM 0 HA SER A 8 3.479 -2.559 -4.691 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.413 -3.361 -4.474 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.669 -1.872 -3.924 1.00 0.00 H new ATOM 0 HG SER A 8 4.450 -3.141 -2.375 1.00 0.00 H new ATOM 117 N LYS A 9 3.685 -2.694 -7.285 1.00 0.00 N ATOM 118 CA LYS A 9 3.938 -2.196 -8.639 1.00 0.00 C ATOM 119 C LYS A 9 3.726 -0.682 -8.662 1.00 0.00 C ATOM 120 O LYS A 9 3.877 -0.011 -9.680 1.00 0.00 O ATOM 121 CB LYS A 9 3.101 -2.910 -9.716 1.00 0.00 C ATOM 122 CG LYS A 9 1.605 -2.721 -9.614 1.00 0.00 C ATOM 123 CD LYS A 9 0.898 -3.390 -10.782 1.00 0.00 C ATOM 124 CE LYS A 9 -0.587 -3.068 -10.811 1.00 0.00 C ATOM 125 NZ LYS A 9 -0.844 -1.620 -10.960 1.00 0.00 N ATOM 0 H LYS A 9 2.714 -2.936 -7.086 1.00 0.00 H new ATOM 0 HA LYS A 9 4.974 -2.422 -8.893 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.427 -2.560 -10.695 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.318 -3.977 -9.671 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.244 -3.141 -8.675 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.368 -1.657 -9.600 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.357 -3.067 -11.716 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.033 -4.470 -10.717 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.057 -3.605 -11.635 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.052 -3.425 -9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.823 -1.472 -11.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.701 -1.146 -10.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.189 -1.222 -11.663 1.00 0.00 H new ATOM 139 N SER A 10 3.366 -0.173 -7.508 1.00 0.00 N ATOM 140 CA SER A 10 3.262 1.245 -7.237 1.00 0.00 C ATOM 141 C SER A 10 4.483 1.588 -6.363 1.00 0.00 C ATOM 142 O SER A 10 4.438 2.457 -5.491 1.00 0.00 O ATOM 143 CB SER A 10 1.952 1.495 -6.474 1.00 0.00 C ATOM 144 OG SER A 10 0.848 0.928 -7.185 1.00 0.00 O ATOM 0 H SER A 10 3.129 -0.753 -6.703 1.00 0.00 H new ATOM 0 HA SER A 10 3.250 1.857 -8.139 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.015 1.058 -5.477 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.798 2.566 -6.343 1.00 0.00 H new ATOM 0 HG SER A 10 0.064 1.509 -7.089 1.00 0.00 H new ATOM 150 N TRP A 11 5.586 0.892 -6.701 1.00 0.00 N ATOM 151 CA TRP A 11 6.868 0.861 -5.987 1.00 0.00 C ATOM 152 C TRP A 11 7.364 2.235 -5.541 1.00 0.00 C ATOM 153 O TRP A 11 7.260 3.235 -6.271 1.00 0.00 O ATOM 154 CB TRP A 11 7.926 0.174 -6.887 1.00 0.00 C ATOM 155 CG TRP A 11 9.294 0.030 -6.275 1.00 0.00 C ATOM 156 CD1 TRP A 11 9.737 -0.995 -5.500 1.00 0.00 C ATOM 157 CD2 TRP A 11 10.401 0.940 -6.404 1.00 0.00 C ATOM 158 NE1 TRP A 11 11.040 -0.778 -5.131 1.00 0.00 N ATOM 159 CE2 TRP A 11 11.468 0.404 -5.669 1.00 0.00 C ATOM 160 CE3 TRP A 11 10.584 2.159 -7.064 1.00 0.00 C ATOM 161 CZ2 TRP A 11 12.701 1.039 -5.577 1.00 0.00 C ATOM 162 CZ3 TRP A 11 11.808 2.787 -6.969 1.00 0.00 C ATOM 163 CH2 TRP A 11 12.850 2.227 -6.232 1.00 0.00 C ATOM 0 H TRP A 11 5.602 0.301 -7.532 1.00 0.00 H new ATOM 0 HA TRP A 11 6.709 0.296 -5.069 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.561 -0.817 -7.158 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.018 0.744 -7.812 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.149 -1.855 -5.216 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.601 -1.399 -4.548 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.782 2.600 -7.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 13.511 0.608 -5.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 11.962 3.729 -7.474 1.00 0.00 H new ATOM 0 HH2 TRP A 11 13.796 2.745 -6.178 1.00 0.00 H new ATOM 174 N ASN A 12 7.896 2.260 -4.350 1.00 0.00 N ATOM 175 CA ASN A 12 8.489 3.433 -3.766 1.00 0.00 C ATOM 176 C ASN A 12 9.744 2.953 -3.063 1.00 0.00 C ATOM 177 O ASN A 12 9.682 1.946 -2.346 1.00 0.00 O ATOM 178 CB ASN A 12 7.494 4.099 -2.788 1.00 0.00 C ATOM 179 CG ASN A 12 7.960 5.435 -2.186 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.554 5.797 -1.080 1.00 0.00 O ATOM 181 ND2 ASN A 12 8.761 6.190 -2.904 1.00 0.00 N ATOM 0 H ASN A 12 7.930 1.442 -3.741 1.00 0.00 H new ATOM 0 HA ASN A 12 8.735 4.190 -4.511 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.552 4.264 -3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.290 3.404 -1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.060 7.098 -2.549 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.083 5.868 -3.817 1.00 0.00 H new ATOM 188 N GLY A 13 10.876 3.610 -3.330 1.00 0.00 N ATOM 189 CA GLY A 13 12.179 3.198 -2.804 1.00 0.00 C ATOM 190 C GLY A 13 12.172 2.941 -1.327 1.00 0.00 C ATOM 191 O GLY A 13 12.446 1.818 -0.880 1.00 0.00 O ATOM 0 H GLY A 13 10.914 4.443 -3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.502 2.294 -3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.913 3.972 -3.027 1.00 0.00 H new ATOM 195 N LYS A 14 11.883 3.951 -0.577 1.00 0.00 N ATOM 196 CA LYS A 14 11.717 3.809 0.840 1.00 0.00 C ATOM 197 C LYS A 14 10.276 3.560 1.106 1.00 0.00 C ATOM 198 O LYS A 14 9.415 4.229 0.552 1.00 0.00 O ATOM 199 CB LYS A 14 12.183 5.065 1.589 1.00 0.00 C ATOM 200 CG LYS A 14 11.806 5.144 3.079 1.00 0.00 C ATOM 201 CD LYS A 14 12.331 3.983 3.909 1.00 0.00 C ATOM 202 CE LYS A 14 11.836 4.098 5.348 1.00 0.00 C ATOM 203 NZ LYS A 14 12.179 2.917 6.162 1.00 0.00 N ATOM 0 H LYS A 14 11.754 4.901 -0.924 1.00 0.00 H new ATOM 0 HA LYS A 14 12.326 2.978 1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.268 5.131 1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.770 5.938 1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.190 6.077 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.720 5.180 3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.000 3.039 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.421 3.977 3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.267 4.988 5.806 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.754 4.232 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.820 3.046 7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.747 2.069 5.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.212 2.802 6.188 1.00 0.00 H new ATOM 217 N CYS A 15 10.003 2.609 1.911 1.00 0.00 N ATOM 218 CA CYS A 15 8.661 2.354 2.264 1.00 0.00 C ATOM 219 C CYS A 15 8.277 3.288 3.392 1.00 0.00 C ATOM 220 O CYS A 15 8.574 3.037 4.568 1.00 0.00 O ATOM 221 CB CYS A 15 8.429 0.892 2.639 1.00 0.00 C ATOM 222 SG CYS A 15 6.672 0.478 2.867 1.00 0.00 S ATOM 0 H CYS A 15 10.692 1.991 2.340 1.00 0.00 H new ATOM 0 HA CYS A 15 8.024 2.541 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.848 0.254 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.970 0.670 3.559 1.00 0.00 H new ATOM 227 N PHE A 16 7.756 4.422 3.013 1.00 0.00 N ATOM 228 CA PHE A 16 7.252 5.379 3.948 1.00 0.00 C ATOM 229 C PHE A 16 5.901 4.888 4.414 1.00 0.00 C ATOM 230 O PHE A 16 4.974 4.807 3.608 1.00 0.00 O ATOM 231 CB PHE A 16 7.103 6.745 3.287 1.00 0.00 C ATOM 232 CG PHE A 16 8.373 7.382 2.797 1.00 0.00 C ATOM 233 CD1 PHE A 16 8.784 7.244 1.479 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.139 8.146 3.649 1.00 0.00 C ATOM 235 CE1 PHE A 16 9.931 7.855 1.030 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.289 8.756 3.208 1.00 0.00 C ATOM 237 CZ PHE A 16 10.685 8.612 1.898 1.00 0.00 C ATOM 0 H PHE A 16 7.670 4.707 2.037 1.00 0.00 H new ATOM 0 HA PHE A 16 7.940 5.485 4.787 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.421 6.646 2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.632 7.422 4.000 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.195 6.649 0.797 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.832 8.267 4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.239 7.742 0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.882 9.348 3.889 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.588 9.093 1.551 1.00 0.00 H new ATOM 247 N HIS A 17 5.800 4.568 5.692 1.00 0.00 N ATOM 248 CA HIS A 17 4.603 3.945 6.276 1.00 0.00 C ATOM 249 C HIS A 17 3.331 4.735 5.984 1.00 0.00 C ATOM 250 O HIS A 17 2.522 4.341 5.134 1.00 0.00 O ATOM 251 CB HIS A 17 4.747 3.768 7.805 1.00 0.00 C ATOM 252 CG HIS A 17 5.921 2.946 8.251 1.00 0.00 C ATOM 253 ND1 HIS A 17 6.889 3.398 9.120 1.00 0.00 N ATOM 254 CD2 HIS A 17 6.252 1.670 7.967 1.00 0.00 C ATOM 255 CE1 HIS A 17 7.754 2.408 9.334 1.00 0.00 C ATOM 256 NE2 HIS A 17 7.416 1.329 8.652 1.00 0.00 N ATOM 0 H HIS A 17 6.547 4.730 6.367 1.00 0.00 H new ATOM 0 HA HIS A 17 4.516 2.967 5.802 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.821 4.755 8.262 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.836 3.307 8.188 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.700 1.014 7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 17 8.617 2.478 9.979 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.905 0.434 8.631 1.00 0.00 H new ATOM 264 N LYS A 18 3.186 5.874 6.636 1.00 0.00 N ATOM 265 CA LYS A 18 1.972 6.662 6.528 1.00 0.00 C ATOM 266 C LYS A 18 1.823 7.260 5.123 1.00 0.00 C ATOM 267 O LYS A 18 0.722 7.329 4.583 1.00 0.00 O ATOM 268 CB LYS A 18 1.960 7.765 7.598 1.00 0.00 C ATOM 269 CG LYS A 18 0.654 8.542 7.689 1.00 0.00 C ATOM 270 CD LYS A 18 0.734 9.652 8.724 1.00 0.00 C ATOM 271 CE LYS A 18 -0.598 10.390 8.875 1.00 0.00 C ATOM 272 NZ LYS A 18 -1.098 10.954 7.595 1.00 0.00 N ATOM 0 H LYS A 18 3.897 6.275 7.248 1.00 0.00 H new ATOM 0 HA LYS A 18 1.120 6.004 6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.168 7.315 8.568 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.770 8.464 7.390 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.415 8.969 6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.158 7.862 7.946 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.026 9.231 9.686 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.511 10.361 8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.343 9.705 9.279 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.480 11.196 9.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.751 11.739 7.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.296 11.304 7.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.598 10.214 7.062 1.00 0.00 H new ATOM 286 N LYS A 19 2.934 7.632 4.531 1.00 0.00 N ATOM 287 CA LYS A 19 2.948 8.249 3.214 1.00 0.00 C ATOM 288 C LYS A 19 2.440 7.281 2.143 1.00 0.00 C ATOM 289 O LYS A 19 1.543 7.623 1.378 1.00 0.00 O ATOM 290 CB LYS A 19 4.357 8.746 2.882 1.00 0.00 C ATOM 291 CG LYS A 19 4.528 9.406 1.519 1.00 0.00 C ATOM 292 CD LYS A 19 3.711 10.679 1.389 1.00 0.00 C ATOM 293 CE LYS A 19 3.956 11.334 0.045 1.00 0.00 C ATOM 294 NZ LYS A 19 3.175 12.566 -0.129 1.00 0.00 N ATOM 0 H LYS A 19 3.859 7.517 4.946 1.00 0.00 H new ATOM 0 HA LYS A 19 2.272 9.104 3.227 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.660 9.459 3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.043 7.901 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.581 9.635 1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.231 8.705 0.739 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.651 10.450 1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.974 11.370 2.190 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.017 11.562 -0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.704 10.632 -0.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.377 12.976 -1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.161 12.347 -0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.433 13.248 0.612 1.00 0.00 H new ATOM 308 N CYS A 20 2.973 6.067 2.114 1.00 0.00 N ATOM 309 CA CYS A 20 2.547 5.102 1.108 1.00 0.00 C ATOM 310 C CYS A 20 1.147 4.592 1.447 1.00 0.00 C ATOM 311 O CYS A 20 0.350 4.269 0.548 1.00 0.00 O ATOM 312 CB CYS A 20 3.546 3.950 0.963 1.00 0.00 C ATOM 313 SG CYS A 20 3.204 2.845 -0.442 1.00 0.00 S ATOM 0 H CYS A 20 3.687 5.731 2.761 1.00 0.00 H new ATOM 0 HA CYS A 20 2.514 5.604 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.548 4.364 0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.544 3.364 1.882 1.00 0.00 H new ATOM 318 N ASN A 21 0.837 4.568 2.748 1.00 0.00 N ATOM 319 CA ASN A 21 -0.500 4.226 3.230 1.00 0.00 C ATOM 320 C ASN A 21 -1.533 5.132 2.576 1.00 0.00 C ATOM 321 O ASN A 21 -2.449 4.656 1.905 1.00 0.00 O ATOM 322 CB ASN A 21 -0.577 4.388 4.755 1.00 0.00 C ATOM 323 CG ASN A 21 -1.966 4.159 5.328 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.748 3.342 4.828 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.293 4.902 6.357 1.00 0.00 N ATOM 0 H ASN A 21 1.503 4.784 3.490 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.706 3.188 2.970 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.117 3.689 5.221 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.245 5.392 5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.220 4.817 6.773 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.620 5.565 6.742 1.00 0.00 H new ATOM 332 N HIS A 22 -1.346 6.438 2.722 1.00 0.00 N ATOM 333 CA HIS A 22 -2.279 7.415 2.163 1.00 0.00 C ATOM 334 C HIS A 22 -2.187 7.467 0.652 1.00 0.00 C ATOM 335 O HIS A 22 -3.178 7.778 -0.024 1.00 0.00 O ATOM 336 CB HIS A 22 -2.095 8.814 2.776 1.00 0.00 C ATOM 337 CG HIS A 22 -2.504 8.898 4.218 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.649 9.518 4.662 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.898 8.417 5.321 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.704 9.390 5.984 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.655 8.727 6.442 1.00 0.00 N ATOM 0 H HIS A 22 -0.557 6.848 3.223 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.281 7.078 2.428 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.049 9.106 2.686 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.677 9.533 2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.965 7.873 5.331 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.500 9.776 6.603 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.447 8.493 7.413 1.00 0.00 H new ATOM 349 N TRP A 23 -1.005 7.162 0.119 1.00 0.00 N ATOM 350 CA TRP A 23 -0.798 7.106 -1.319 1.00 0.00 C ATOM 351 C TRP A 23 -1.740 6.070 -1.906 1.00 0.00 C ATOM 352 O TRP A 23 -2.617 6.398 -2.700 1.00 0.00 O ATOM 353 CB TRP A 23 0.663 6.742 -1.658 1.00 0.00 C ATOM 354 CG TRP A 23 1.000 6.841 -3.125 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.677 5.954 -4.116 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.753 7.884 -3.756 1.00 0.00 C ATOM 357 NE1 TRP A 23 1.152 6.402 -5.325 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.822 7.582 -5.130 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.365 9.052 -3.292 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.478 8.403 -6.040 1.00 0.00 C ATOM 361 CZ3 TRP A 23 3.019 9.865 -4.195 1.00 0.00 C ATOM 362 CH2 TRP A 23 3.070 9.537 -5.554 1.00 0.00 C ATOM 0 H TRP A 23 -0.173 6.949 0.670 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.003 8.088 -1.746 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.329 7.399 -1.099 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.860 5.725 -1.319 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.128 5.035 -3.969 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.026 5.933 -6.222 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.327 9.314 -2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.519 8.155 -7.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.499 10.768 -3.847 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.589 10.194 -6.236 1.00 0.00 H new ATOM 373 N CYS A 24 -1.600 4.838 -1.468 1.00 0.00 N ATOM 374 CA CYS A 24 -2.439 3.782 -1.952 1.00 0.00 C ATOM 375 C CYS A 24 -3.894 3.943 -1.540 1.00 0.00 C ATOM 376 O CYS A 24 -4.783 3.755 -2.369 1.00 0.00 O ATOM 377 CB CYS A 24 -1.885 2.391 -1.613 1.00 0.00 C ATOM 378 SG CYS A 24 -0.463 1.906 -2.641 1.00 0.00 S ATOM 0 H CYS A 24 -0.909 4.550 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.425 3.865 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.588 2.372 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.678 1.653 -1.733 1.00 0.00 H new ATOM 383 N MET A 25 -4.142 4.349 -0.298 1.00 0.00 N ATOM 384 CA MET A 25 -5.515 4.495 0.210 1.00 0.00 C ATOM 385 C MET A 25 -6.342 5.467 -0.633 1.00 0.00 C ATOM 386 O MET A 25 -7.493 5.186 -0.975 1.00 0.00 O ATOM 387 CB MET A 25 -5.530 4.923 1.689 1.00 0.00 C ATOM 388 CG MET A 25 -6.929 5.058 2.284 1.00 0.00 C ATOM 389 SD MET A 25 -6.916 5.532 4.029 1.00 0.00 S ATOM 390 CE MET A 25 -8.679 5.606 4.352 1.00 0.00 C ATOM 0 H MET A 25 -3.416 4.584 0.379 1.00 0.00 H new ATOM 0 HA MET A 25 -5.978 3.511 0.133 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.967 4.195 2.273 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.012 5.877 1.785 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.489 5.801 1.716 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.456 4.110 2.175 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.847 5.887 5.392 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.138 6.347 3.697 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.125 4.629 4.164 1.00 0.00 H new ATOM 400 N GLU A 26 -5.756 6.576 -0.993 1.00 0.00 N ATOM 401 CA GLU A 26 -6.471 7.571 -1.752 1.00 0.00 C ATOM 402 C GLU A 26 -6.328 7.310 -3.260 1.00 0.00 C ATOM 403 O GLU A 26 -7.319 7.060 -3.955 1.00 0.00 O ATOM 404 CB GLU A 26 -5.978 8.980 -1.327 1.00 0.00 C ATOM 405 CG GLU A 26 -6.768 10.184 -1.858 1.00 0.00 C ATOM 406 CD GLU A 26 -6.424 10.600 -3.271 1.00 0.00 C ATOM 407 OE1 GLU A 26 -7.086 10.147 -4.230 1.00 0.00 O ATOM 408 OE2 GLU A 26 -5.506 11.428 -3.445 1.00 0.00 O ATOM 0 H GLU A 26 -4.789 6.815 -0.775 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.539 7.515 -1.539 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.982 9.026 -0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.942 9.087 -1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.832 9.950 -1.813 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.599 11.032 -1.194 1.00 0.00 H new ATOM 415 N LYS A 27 -5.101 7.274 -3.736 1.00 0.00 N ATOM 416 CA LYS A 27 -4.828 7.198 -5.163 1.00 0.00 C ATOM 417 C LYS A 27 -5.146 5.820 -5.751 1.00 0.00 C ATOM 418 O LYS A 27 -5.759 5.720 -6.824 1.00 0.00 O ATOM 419 CB LYS A 27 -3.357 7.579 -5.451 1.00 0.00 C ATOM 420 CG LYS A 27 -2.995 7.683 -6.929 1.00 0.00 C ATOM 421 CD LYS A 27 -3.770 8.801 -7.599 1.00 0.00 C ATOM 422 CE LYS A 27 -3.457 8.918 -9.075 1.00 0.00 C ATOM 423 NZ LYS A 27 -4.256 9.991 -9.711 1.00 0.00 N ATOM 0 H LYS A 27 -4.266 7.296 -3.151 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.489 7.913 -5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.145 8.535 -4.972 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.708 6.838 -4.985 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.925 7.863 -7.034 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.209 6.737 -7.427 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.838 8.627 -7.470 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.539 9.745 -7.106 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.395 9.125 -9.209 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.661 7.968 -9.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.019 10.047 -10.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.269 9.780 -9.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.042 10.901 -9.254 1.00 0.00 H new ATOM 437 N GLU A 28 -4.800 4.771 -5.034 1.00 0.00 N ATOM 438 CA GLU A 28 -4.909 3.419 -5.571 1.00 0.00 C ATOM 439 C GLU A 28 -6.215 2.754 -5.156 1.00 0.00 C ATOM 440 O GLU A 28 -6.503 1.632 -5.580 1.00 0.00 O ATOM 441 CB GLU A 28 -3.724 2.584 -5.096 1.00 0.00 C ATOM 442 CG GLU A 28 -2.366 3.110 -5.530 1.00 0.00 C ATOM 443 CD GLU A 28 -2.145 2.991 -7.006 1.00 0.00 C ATOM 444 OE1 GLU A 28 -1.674 1.930 -7.456 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.426 3.945 -7.753 1.00 0.00 O ATOM 0 H GLU A 28 -4.441 4.822 -4.080 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.902 3.484 -6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.747 2.530 -4.008 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.841 1.566 -5.468 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.275 4.156 -5.236 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.584 2.562 -5.004 1.00 0.00 H new ATOM 452 N ASP A 29 -6.989 3.455 -4.315 1.00 0.00 N ATOM 453 CA ASP A 29 -8.295 2.972 -3.783 1.00 0.00 C ATOM 454 C ASP A 29 -8.068 1.820 -2.792 1.00 0.00 C ATOM 455 O ASP A 29 -8.956 1.018 -2.499 1.00 0.00 O ATOM 456 CB ASP A 29 -9.247 2.560 -4.939 1.00 0.00 C ATOM 457 CG ASP A 29 -10.672 2.257 -4.511 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.386 3.184 -4.086 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.132 1.116 -4.690 1.00 0.00 O ATOM 0 H ASP A 29 -6.734 4.382 -3.975 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.780 3.787 -3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.267 3.361 -5.678 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.836 1.680 -5.434 1.00 0.00 H new ATOM 464 N ALA A 30 -6.877 1.775 -2.236 1.00 0.00 N ATOM 465 CA ALA A 30 -6.533 0.761 -1.266 1.00 0.00 C ATOM 466 C ALA A 30 -7.113 1.133 0.064 1.00 0.00 C ATOM 467 O ALA A 30 -7.491 2.276 0.283 1.00 0.00 O ATOM 468 CB ALA A 30 -5.026 0.598 -1.152 1.00 0.00 C ATOM 0 H ALA A 30 -6.126 2.434 -2.442 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.947 -0.192 -1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.798 -0.172 -0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.617 0.306 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.580 1.543 -0.840 1.00 0.00 H new ATOM 474 N LYS A 31 -7.196 0.202 0.943 1.00 0.00 N ATOM 475 CA LYS A 31 -7.731 0.477 2.241 1.00 0.00 C ATOM 476 C LYS A 31 -6.642 0.963 3.161 1.00 0.00 C ATOM 477 O LYS A 31 -6.850 1.893 3.943 1.00 0.00 O ATOM 478 CB LYS A 31 -8.490 -0.720 2.787 1.00 0.00 C ATOM 479 CG LYS A 31 -9.705 -1.048 1.935 1.00 0.00 C ATOM 480 CD LYS A 31 -10.507 -2.193 2.498 1.00 0.00 C ATOM 481 CE LYS A 31 -11.768 -2.421 1.690 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.625 -1.210 1.609 1.00 0.00 N ATOM 0 H LYS A 31 -6.901 -0.763 0.794 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.462 1.282 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.828 -1.585 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.807 -0.515 3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.340 -0.166 1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.381 -1.297 0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.902 -3.100 2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.768 -1.983 3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.497 -2.737 0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.338 -3.235 2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.587 -1.484 1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.659 -0.746 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.230 -0.552 0.908 1.00 0.00 H new ATOM 496 N TYR A 32 -5.477 0.370 3.032 1.00 0.00 N ATOM 497 CA TYR A 32 -4.315 0.785 3.769 1.00 0.00 C ATOM 498 C TYR A 32 -3.073 0.246 3.102 1.00 0.00 C ATOM 499 O TYR A 32 -3.124 -0.783 2.421 1.00 0.00 O ATOM 500 CB TYR A 32 -4.377 0.375 5.271 1.00 0.00 C ATOM 501 CG TYR A 32 -4.466 -1.115 5.562 1.00 0.00 C ATOM 502 CD1 TYR A 32 -5.693 -1.768 5.601 1.00 0.00 C ATOM 503 CD2 TYR A 32 -3.324 -1.859 5.823 1.00 0.00 C ATOM 504 CE1 TYR A 32 -5.777 -3.115 5.885 1.00 0.00 C ATOM 505 CE2 TYR A 32 -3.400 -3.202 6.105 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.629 -3.827 6.138 1.00 0.00 C ATOM 507 OH TYR A 32 -4.703 -5.171 6.419 1.00 0.00 O ATOM 0 H TYR A 32 -5.313 -0.419 2.407 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.285 1.875 3.758 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.491 0.768 5.769 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.240 0.864 5.723 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.597 -1.210 5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.359 -1.374 5.804 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.738 -3.607 5.908 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.500 -3.766 6.300 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.299 -5.681 5.686 1.00 0.00 H new ATOM 517 N GLY A 33 -2.000 0.961 3.237 1.00 0.00 N ATOM 518 CA GLY A 33 -0.734 0.521 2.720 1.00 0.00 C ATOM 519 C GLY A 33 0.180 0.245 3.867 1.00 0.00 C ATOM 520 O GLY A 33 0.246 1.051 4.801 1.00 0.00 O ATOM 0 H GLY A 33 -1.973 1.866 3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.864 -0.377 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.305 1.284 2.070 1.00 0.00 H new ATOM 524 N SER A 34 0.845 -0.873 3.852 1.00 0.00 N ATOM 525 CA SER A 34 1.691 -1.225 4.948 1.00 0.00 C ATOM 526 C SER A 34 3.006 -1.779 4.431 1.00 0.00 C ATOM 527 O SER A 34 3.050 -2.446 3.386 1.00 0.00 O ATOM 528 CB SER A 34 0.978 -2.242 5.863 1.00 0.00 C ATOM 529 OG SER A 34 1.703 -2.476 7.063 1.00 0.00 O ATOM 0 H SER A 34 0.816 -1.554 3.093 1.00 0.00 H new ATOM 0 HA SER A 34 1.906 -0.334 5.538 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.019 -1.874 6.107 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.848 -3.183 5.328 1.00 0.00 H new ATOM 0 HG SER A 34 1.219 -3.124 7.617 1.00 0.00 H new ATOM 535 N CYS A 35 4.056 -1.482 5.132 1.00 0.00 N ATOM 536 CA CYS A 35 5.362 -1.951 4.783 1.00 0.00 C ATOM 537 C CYS A 35 5.530 -3.387 5.194 1.00 0.00 C ATOM 538 O CYS A 35 5.240 -3.762 6.330 1.00 0.00 O ATOM 539 CB CYS A 35 6.433 -1.083 5.421 1.00 0.00 C ATOM 540 SG CYS A 35 6.379 0.639 4.858 1.00 0.00 S ATOM 0 H CYS A 35 4.031 -0.902 5.971 1.00 0.00 H new ATOM 0 HA CYS A 35 5.473 -1.886 3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.316 -1.109 6.504 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.414 -1.502 5.196 1.00 0.00 H new ATOM 545 N SER A 36 5.945 -4.186 4.269 1.00 0.00 N ATOM 546 CA SER A 36 6.182 -5.551 4.507 1.00 0.00 C ATOM 547 C SER A 36 7.380 -5.949 3.673 1.00 0.00 C ATOM 548 O SER A 36 7.394 -5.724 2.460 1.00 0.00 O ATOM 549 CB SER A 36 4.940 -6.361 4.123 1.00 0.00 C ATOM 550 OG SER A 36 5.056 -7.714 4.519 1.00 0.00 O ATOM 0 H SER A 36 6.130 -3.892 3.310 1.00 0.00 H new ATOM 0 HA SER A 36 6.385 -5.745 5.560 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.059 -5.920 4.589 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.790 -6.309 3.045 1.00 0.00 H new ATOM 0 HG SER A 36 5.760 -8.149 3.995 1.00 0.00 H new ATOM 556 N HIS A 37 8.415 -6.443 4.342 1.00 0.00 N ATOM 557 CA HIS A 37 9.668 -6.908 3.714 1.00 0.00 C ATOM 558 C HIS A 37 10.456 -5.745 3.098 1.00 0.00 C ATOM 559 O HIS A 37 11.420 -5.947 2.358 1.00 0.00 O ATOM 560 CB HIS A 37 9.400 -8.003 2.649 1.00 0.00 C ATOM 561 CG HIS A 37 8.712 -9.229 3.179 1.00 0.00 C ATOM 562 ND1 HIS A 37 7.371 -9.491 3.007 1.00 0.00 N ATOM 563 CD2 HIS A 37 9.207 -10.276 3.881 1.00 0.00 C ATOM 564 CE1 HIS A 37 7.095 -10.659 3.595 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.182 -11.180 4.145 1.00 0.00 N ATOM 0 H HIS A 37 8.417 -6.538 5.358 1.00 0.00 H new ATOM 0 HA HIS A 37 10.275 -7.347 4.506 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.792 -7.576 1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.349 -8.298 2.202 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.236 -10.391 4.188 1.00 0.00 H new ATOM 0 HE1 HIS A 37 6.117 -11.117 3.619 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.253 -12.060 4.656 1.00 0.00 H new ATOM 573 N GLY A 38 10.075 -4.536 3.447 1.00 0.00 N ATOM 574 CA GLY A 38 10.705 -3.364 2.890 1.00 0.00 C ATOM 575 C GLY A 38 9.893 -2.783 1.753 1.00 0.00 C ATOM 576 O GLY A 38 10.167 -1.675 1.280 1.00 0.00 O ATOM 0 H GLY A 38 9.330 -4.341 4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.831 -2.612 3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.702 -3.621 2.532 1.00 0.00 H new ATOM 580 N ASP A 39 8.886 -3.512 1.331 1.00 0.00 N ATOM 581 CA ASP A 39 8.028 -3.085 0.239 1.00 0.00 C ATOM 582 C ASP A 39 6.727 -2.570 0.762 1.00 0.00 C ATOM 583 O ASP A 39 6.323 -2.903 1.877 1.00 0.00 O ATOM 584 CB ASP A 39 7.753 -4.209 -0.759 1.00 0.00 C ATOM 585 CG ASP A 39 8.926 -4.550 -1.637 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.581 -5.593 -1.405 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.214 -3.789 -2.592 1.00 0.00 O ATOM 0 H ASP A 39 8.635 -4.416 1.731 1.00 0.00 H new ATOM 0 HA ASP A 39 8.562 -2.290 -0.282 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.451 -5.102 -0.211 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.911 -3.923 -1.390 1.00 0.00 H new ATOM 592 N CYS A 40 6.070 -1.774 -0.024 1.00 0.00 N ATOM 593 CA CYS A 40 4.801 -1.226 0.364 1.00 0.00 C ATOM 594 C CYS A 40 3.691 -2.070 -0.211 1.00 0.00 C ATOM 595 O CYS A 40 3.475 -2.100 -1.431 1.00 0.00 O ATOM 596 CB CYS A 40 4.664 0.224 -0.096 1.00 0.00 C ATOM 597 SG CYS A 40 3.100 1.014 0.406 1.00 0.00 S ATOM 0 H CYS A 40 6.393 -1.485 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 40 4.734 -1.235 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.497 0.802 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.745 0.259 -1.182 1.00 0.00 H new ATOM 602 N TYR A 41 3.035 -2.793 0.638 1.00 0.00 N ATOM 603 CA TYR A 41 1.938 -3.610 0.239 1.00 0.00 C ATOM 604 C TYR A 41 0.663 -2.862 0.456 1.00 0.00 C ATOM 605 O TYR A 41 0.332 -2.474 1.585 1.00 0.00 O ATOM 606 CB TYR A 41 1.932 -4.947 0.984 1.00 0.00 C ATOM 607 CG TYR A 41 2.942 -5.946 0.458 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.522 -7.037 -0.284 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.306 -5.794 0.680 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.417 -7.947 -0.784 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.207 -6.708 0.185 1.00 0.00 C ATOM 612 CZ TYR A 41 4.758 -7.783 -0.545 1.00 0.00 C ATOM 613 OH TYR A 41 5.658 -8.676 -1.068 1.00 0.00 O ATOM 0 H TYR A 41 3.248 -2.833 1.635 1.00 0.00 H new ATOM 0 HA TYR A 41 2.040 -3.843 -0.821 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.132 -4.765 2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.935 -5.384 0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.467 -7.174 -0.473 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.663 -4.948 1.248 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.068 -8.789 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.264 -6.582 0.369 1.00 0.00 H new ATOM 0 HH TYR A 41 6.566 -8.416 -0.806 1.00 0.00 H new ATOM 623 N CYS A 42 -0.017 -2.611 -0.607 1.00 0.00 N ATOM 624 CA CYS A 42 -1.248 -1.893 -0.562 1.00 0.00 C ATOM 625 C CYS A 42 -2.389 -2.893 -0.485 1.00 0.00 C ATOM 626 O CYS A 42 -2.546 -3.752 -1.360 1.00 0.00 O ATOM 627 CB CYS A 42 -1.328 -0.961 -1.776 1.00 0.00 C ATOM 628 SG CYS A 42 0.160 0.117 -1.893 1.00 0.00 S ATOM 0 H CYS A 42 0.266 -2.900 -1.543 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.317 -1.260 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.423 -1.553 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.223 -0.343 -1.704 1.00 0.00 H new ATOM 633 N TYR A 43 -3.132 -2.826 0.594 1.00 0.00 N ATOM 634 CA TYR A 43 -4.169 -3.785 0.884 1.00 0.00 C ATOM 635 C TYR A 43 -5.517 -3.359 0.352 1.00 0.00 C ATOM 636 O TYR A 43 -5.989 -2.239 0.603 1.00 0.00 O ATOM 637 CB TYR A 43 -4.248 -4.074 2.392 1.00 0.00 C ATOM 638 CG TYR A 43 -3.040 -4.811 2.961 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.138 -6.137 3.354 1.00 0.00 C ATOM 640 CD2 TYR A 43 -1.810 -4.184 3.098 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.047 -6.812 3.865 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.719 -4.851 3.608 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.842 -6.162 3.989 1.00 0.00 C ATOM 644 OH TYR A 43 0.243 -6.833 4.490 1.00 0.00 O ATOM 0 H TYR A 43 -3.032 -2.098 1.301 1.00 0.00 H new ATOM 0 HA TYR A 43 -3.897 -4.705 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.365 -3.130 2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.143 -4.664 2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.083 -6.651 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.706 -3.152 2.798 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.140 -7.845 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.229 -4.344 3.707 1.00 0.00 H new ATOM 0 HH TYR A 43 1.017 -6.233 4.512 1.00 0.00 H new ATOM 654 N TYR A 44 -6.112 -4.250 -0.379 1.00 0.00 N ATOM 655 CA TYR A 44 -7.434 -4.092 -0.941 1.00 0.00 C ATOM 656 C TYR A 44 -8.266 -5.223 -0.399 1.00 0.00 C ATOM 657 O TYR A 44 -7.755 -6.039 0.364 1.00 0.00 O ATOM 658 CB TYR A 44 -7.388 -4.202 -2.476 1.00 0.00 C ATOM 659 CG TYR A 44 -6.451 -3.228 -3.135 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.138 -3.576 -3.397 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.872 -1.961 -3.480 1.00 0.00 C ATOM 662 CE1 TYR A 44 -4.270 -2.688 -3.978 1.00 0.00 C ATOM 663 CE2 TYR A 44 -6.008 -1.069 -4.067 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.708 -1.440 -4.312 1.00 0.00 C ATOM 665 OH TYR A 44 -3.847 -0.550 -4.877 1.00 0.00 O ATOM 0 H TYR A 44 -5.681 -5.144 -0.614 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.844 -3.116 -0.681 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.092 -5.215 -2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.392 -4.047 -2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.790 -4.565 -3.139 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.893 -1.667 -3.286 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.247 -2.975 -4.170 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.349 -0.080 -4.335 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.987 -0.530 -5.847 1.00 0.00 H new ATOM 675 N HIS A 45 -9.512 -5.281 -0.756 1.00 0.00 N ATOM 676 CA HIS A 45 -10.341 -6.384 -0.333 1.00 0.00 C ATOM 677 C HIS A 45 -10.561 -7.343 -1.494 1.00 0.00 C ATOM 678 O HIS A 45 -10.728 -6.912 -2.639 1.00 0.00 O ATOM 679 CB HIS A 45 -11.697 -5.905 0.245 1.00 0.00 C ATOM 680 CG HIS A 45 -12.630 -5.216 -0.731 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.853 -5.722 -1.104 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.514 -4.028 -1.370 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.434 -4.858 -1.934 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.659 -3.802 -2.131 1.00 0.00 N ATOM 0 H HIS A 45 -9.982 -4.586 -1.336 1.00 0.00 H new ATOM 0 HA HIS A 45 -9.818 -6.905 0.469 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.215 -6.767 0.665 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.496 -5.221 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.668 -3.361 -1.301 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.405 -4.999 -2.385 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.859 -2.992 -2.718 1.00 0.00 H new ATOM 692 N CYS A 46 -10.475 -8.607 -1.226 1.00 0.00 N ATOM 693 CA CYS A 46 -10.804 -9.602 -2.214 1.00 0.00 C ATOM 694 C CYS A 46 -12.263 -9.978 -2.052 1.00 0.00 C ATOM 695 O CYS A 46 -13.114 -9.490 -2.839 1.00 0.00 O ATOM 696 CB CYS A 46 -9.908 -10.841 -2.097 1.00 0.00 C ATOM 697 SG CYS A 46 -8.139 -10.531 -2.411 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.593 -10.700 -1.088 1.00 0.00 O ATOM 0 H CYS A 46 -10.178 -8.983 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.633 -9.185 -3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.018 -11.260 -1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.261 -11.596 -2.799 1.00 0.00 H new